tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate

C22H30BrN3O4 — CID 108919736

IUPACtert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)/C=C/c2ccccc2Br)CC1
InChIInChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(29)24-13-10-19(27)25-17-11-14-26(15-12-17)20(28)9-8-16-6-4-5-7-18(16)23/h4-9,17H,10-15H2,1-3H3,(H,24,29)(H,25,27)/b9-8+
InChIKeyDKFHHWCJCBPHBW-CMDGGOBGSA-N
MW480.40 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108919736) has the molecular formula C22H30BrN3O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108919736
Molecular FormulaC22H30BrN3O4
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Nametert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)/C=C/c2ccccc2Br)CC1
InChIInChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(29)24-13-10-19(27)25-17-11-14-26(15-12-17)20(28)9-8-16-6-4-5-7-18(16)23/h4-9,17H,10-15H2,1-3H3,(H,24,29)(H,25,27)/b9-8+
InChIKeyDKFHHWCJCBPHBW-CMDGGOBGSA-N
XLogP3.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588
tert-butyl N-[3-[[1-[(E)-4,4-dimethylpent-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919770
tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
tert-butyl N-[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919622
tert-butyl N-[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919706
tert-butyl N-[3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918924
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548249
tert-butyl N-[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548229
tert-butyl N-[3-[4-[3-(2-methoxyphenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919699
tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
CID 108548270
tert-butyl N-[3-oxo-3-[4-(pentanoylamino)piperidin-1-yl]propyl]carbamate
CID 108555481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108919736) is tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)/C=C/c2ccccc2Br)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is DKFHHWCJCBPHBW-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(29)24-13-10-19(27)25-17-11-14-26(15-12-17)20(28)9-8-16-6-4-5-7-18(16)23/h4-9,17H,10-15H2,1-3H3,(H,24,29)(H,25,27)/b9-8+.
What are the key properties of tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 480.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).